(2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid

C21H23BrO3 — CID 101028792

IUPAC(2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrO3/c22-18-12-10-17(11-13-18)20(23)19(21(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19-20,23H,1-5H2,(H,24,25)/t19-,20+/m0/s1
InChIKeyHVGUIMJIBGJWSR-VQTJNVASSA-N
MW403.32 g/mol
LogP5.40
Rot. Bonds5

About (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid

(2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid (PubChem CID 101028792) has the molecular formula C21H23BrO3 and a molecular weight of 403.32 g/mol. Its IUPAC name is (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid
PubChem CID101028792
Molecular FormulaC21H23BrO3
Molecular Weight403.32 g/mol
Exact Mass402.08
IUPAC Name(2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrO3/c22-18-12-10-17(11-13-18)20(23)19(21(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19-20,23H,1-5H2,(H,24,25)/t19-,20+/m0/s1
InChIKeyHVGUIMJIBGJWSR-VQTJNVASSA-N
XLogP5.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid?
The IUPAC name of (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid (CID 101028792) is (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid is O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid?
The InChIKey is HVGUIMJIBGJWSR-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23BrO3/c22-18-12-10-17(11-13-18)20(23)19(21(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19-20,23H,1-5H2,(H,24,25)/t19-,20+/m0/s1.
What are the key properties of (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid?
(2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid has a molecular weight of 403.32 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 101028792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).